1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole

C47H28N2 — CID 167410373

IUPAC1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2)cc1
InChIInChI=1S/C47H28N2/c1-2-9-33(10-3-1)47-48-41-17-4-5-18-42(41)49(47)36-25-23-29(24-26-36)35-27-34-22-21-32-12-7-15-38-37-14-6-11-30-19-20-31-13-8-16-39(45(31)43(30)37)40(28-35)46(34)44(32)38/h1-28H/b38-37-,40-39-
InChIKeyWKEOMEISPISKEG-OZNSGRFJSA-N
MW620.76 g/mol
LogP12.72
Rot. Bonds3

About 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole

1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole (PubChem CID 167410373) has the molecular formula C47H28N2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole
PubChem CID167410373
Molecular FormulaC47H28N2
Molecular Weight620.76 g/mol
Exact Mass620.23
IUPAC Name1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2)cc1
InChIInChI=1S/C47H28N2/c1-2-9-33(10-3-1)47-48-41-17-4-5-18-42(41)49(47)36-25-23-29(24-26-36)35-27-34-22-21-32-12-7-15-38-37-14-6-11-30-19-20-31-13-8-16-39(45(31)43(30)37)40(28-35)46(34)44(32)38/h1-28H/b38-37-,40-39-
InChIKeyWKEOMEISPISKEG-OZNSGRFJSA-N
XLogP12.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole with MolForge

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Related Compounds

1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole
CID 167411818
2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167411712
2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole
CID 90362549
2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole
CID 90362628
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-1-phenylbenzimidazole
CID 167410699
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
CID 167411018
2-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167412067
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
2-[4-[9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 167136922
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 121307195
3,6-diphenyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 123380544
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole (CID 167410373) is 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2)cc1.
What is the InChIKey of 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole?
The InChIKey is WKEOMEISPISKEG-OZNSGRFJSA-N. The full InChI is InChI=1S/C47H28N2/c1-2-9-33(10-3-1)47-48-41-17-4-5-18-42(41)49(47)36-25-23-29(24-26-36)35-27-34-22-21-32-12-7-15-38-37-14-6-11-30-19-20-31-13-8-16-39(45(31)43(30)37)40(28-35)46(34)44(32)38/h1-28H/b38-37-,40-39-.
What are the key properties of 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole?
1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole has a molecular weight of 620.76 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 167410373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).